@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443988 53 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4576 -9.7735 4.7897 Cl 1 noname -0.0642 2 C1 4.0745 -8.8174 3.5317 C.2 1 noname 0.0349 3 C2 3.3445 -7.7344 2.9937 C.2 1 noname 0.0270 4 C3 5.3525 -9.1164 3.0197 C.2 1 noname -0.0097 5 F1 2.1564 -7.4153 3.4327 F 1 noname -0.1617 6 C4 3.9014 -6.9623 1.9587 C.2 1 noname -0.0008 7 C5 5.9055 -8.3544 1.9687 C.2 1 noname -0.0240 8 C6 5.1754 -7.2673 1.4538 C.2 1 noname -0.0392 9 N1 7.1434 -8.5863 1.4608 N.3 1 noname 0.0049 10 C7 7.6694 -9.7973 1.1238 C.2 1 noname 0.0442 11 N2 6.9423 -10.9352 1.2659 N.2 1 noname -0.2405 12 C8 8.9814 -9.8832 0.6079 C.2 1 noname -0.0127 13 C9 7.4223 -12.1562 0.9399 C.2 1 noname 0.0481 14 C10 9.4613 -11.1742 0.2749 C.2 1 noname 0.0543 15 C11 9.8203 -8.7662 0.4109 C.2 1 noname 0.0174 16 N3 8.6763 -12.2632 0.4480 N.2 1 noname -0.2501 17 C12 10.7573 -11.3331 -0.2430 C.2 1 noname 0.0349 18 C13 11.1283 -8.9251 -0.0950 C.2 1 noname 0.0245 19 C14 11.5893 -10.2131 -0.4289 C.2 1 noname 0.0519 20 N4 11.9743 -7.8830 -0.3019 N.3 1 noname -0.1248 21 O1 12.8453 -10.3520 -0.9379 O.3 1 noname -0.2606 22 C15 12.1433 -6.8110 0.5070 C.2 1 noname 0.0452 23 C16 13.8023 -11.1670 -0.2538 C.3 1 noname 0.0898 24 O2 11.5012 -6.6439 1.5691 O.2 1 noname -0.2726 25 N5 13.1103 -5.8709 0.1561 N.3 1 noname -0.0442 26 C17 14.1852 -10.5969 1.1172 C.3 1 noname 0.0736 27 C18 15.1342 -11.1939 -1.0117 C.3 1 noname -0.0003 28 C19 12.8302 -4.4509 -0.0858 C.3 1 noname 0.0399 29 C20 14.2932 -5.5689 0.9701 C.3 1 noname 0.0399 30 O3 15.5202 -11.0429 1.3012 O.3 1 noname -0.3785 31 C21 16.2072 -10.9589 0.0592 C.3 1 noname 0.0494 32 C22 14.2082 -4.1158 0.4942 C.3 1 noname 0.1265 33 F2 14.2521 -3.1448 1.4632 F 1 noname -0.2444 34 H1 5.8905 -9.8904 3.4138 H 1 noname 0.0656 35 H2 3.3814 -6.1743 1.5708 H 1 noname 0.0654 36 H3 5.5694 -6.6962 0.7048 H 1 noname 0.0640 37 H4 7.6894 -7.8053 1.2828 H 1 noname 0.1357 38 H5 6.8432 -12.9872 1.0619 H 1 noname 0.1062 39 H6 9.4833 -7.8291 0.6359 H 1 noname 0.0648 40 H7 11.0953 -12.2641 -0.4899 H 1 noname 0.0673 41 H8 12.5673 -7.9470 -1.0669 H 1 noname 0.1386 42 H9 13.4432 -12.1919 -0.1367 H 1 noname 0.0633 43 H10 14.1602 -9.5069 1.0932 H 1 noname 0.0593 44 H11 13.5302 -10.9739 1.9022 H 1 noname 0.0593 45 H12 15.1722 -10.3999 -1.7587 H 1 noname 0.0317 46 H13 15.2752 -12.1639 -1.4917 H 1 noname 0.0317 47 H14 11.9952 -4.0448 0.4882 H 1 noname 0.0466 48 H15 12.6771 -4.1738 -1.1298 H 1 noname 0.0466 49 H16 15.2012 -6.1058 0.6942 H 1 noname 0.0466 50 H17 14.1522 -5.6938 2.0462 H 1 noname 0.0466 51 H18 16.9941 -11.7108 0.0023 H 1 noname 0.0567 52 H19 16.6331 -9.9618 -0.0556 H 1 noname 0.0567 53 H20 14.9502 -3.8608 -0.2617 H 1 noname 0.0688 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 34 1 8 6 8 2 9 6 35 1 10 7 9 1 11 7 8 1 12 8 36 1 13 9 10 1 14 9 37 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 38 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 39 1 26 17 19 1 27 17 40 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 41 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 42 1 39 25 28 1 40 25 29 1 41 26 30 1 42 26 43 1 43 26 44 1 44 27 31 1 45 27 45 1 46 27 46 1 47 28 32 1 48 28 47 1 49 28 48 1 50 29 32 1 51 29 49 1 52 29 50 1 53 30 31 1 54 31 51 1 55 31 52 1 56 32 33 1 57 32 53 1 @SUBSTRUCTURE 1 noname 1